← сравнение complex #240 3D Viewer

Complex #240 — Ru(3)

GT: {"S": 1, "O": 1, "N": 2} · Δ = +0.40
{"S": 1, "O": 1, "N": 2}
Ground Truth
0.000
Single-lig
0.400
Sequential
+0.400
Δ Sequential
Single-ligand (v1) — 28 candidates
Pred: {"S": 1}
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 [Ru+3]<-[n]1cc[nH]c1 0.000
#3 [Ru+3]<-[n]1cc[nH]c1 0.000
#3 [Ru+3]<-[n]1cc[nH]c1 0.000
#3 [Ru+3]<-[n]1cc[nH]c1 0.000
#3 [Ru+3]<-[n]1cc[nH]c1 0.000
#3 [Ru+3]<-[n]1cc[nH]c1 0.000
#3 [Ru+3]<-[n]1cc[nH]c1 0.000
#3 [Ru+3]<-[n]1cc[nH]c1 0.000
#3 [Ru+3]<-[n]1cc[nH]c1 0.000
#3 [Ru+3]<-[n]1cc[nH]c1 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
Sequential multi-lig (v2) — 28 candidates
Pred: {"S": 2, "N": 1}
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 [Ru+3]<-[n]1cc[nH]c1 0.000
#3 [Ru+3]<-[n]1cc[nH]c1 0.000
#3 [Ru+3]<-[n]1cc[nH]c1 0.000
#3 [Ru+3]<-[n]1cc[nH]c1 0.000
#3 [Ru+3]<-[n]1cc[nH]c1 0.000
#3 [Ru+3]<-[n]1cc[nH]c1 0.000
#3 [Ru+3]<-[n]1cc[nH]c1 0.000
#3 [Ru+3]<-[n]1cc[nH]c1 0.000
#3 [Ru+3]<-[n]1cc[nH]c1 0.000
#3 [Ru+3]<-[n]1cc[nH]c1 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000
#4 CS(C)=[O]->[Ru+3] 0.000